local changes

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Hugh Burton 2020-12-01 16:08:11 +00:00
parent 4bbb278b3d
commit 3b2891b2c3

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@ -1285,7 +1285,8 @@ Instead, we can use an asymmetric version of the Hubbard dimer \cite{Carrascal_2
where we consider one of the sites as a ``ghost atom'' that acts as a
destination for ionised electrons being originally localised on the other site.
To mathematically model this scenario in this asymmetric Hubbard dimer, we introduce a one-electron potential $-\epsilon$ on the left site to
represent the attraction between the electrons and the model ``atomic'' nucleus [see Eq.~\eqref{eq:H_FCI}], where we define $\epsilon > 0$.
represent the attraction between the electrons and the model ``atomic'' nucleus [see Eq.~\eqref{eq:H_FCI}],
where we define $\epsilon \geq 0$.
The reference Slater determinant for a doubly-occupied atom can be represented using the RHF
orbitals [see Eq.~\eqref{eq:RHF_orbs}] with $\theta_{\alpha}^{\text{RHF}} = \theta_{\beta}^{\text{RHF}} = 0$,
which corresponds to strictly localising the two electrons on the left site.
@ -1321,7 +1322,7 @@ and the RMP energies become
\end{align}
\end{subequations}
as shown in Fig.~\ref{subfig:rmp_cp} (dashed lines).
The RMP critical point then corresponds to the intersection $E_{-} = E_{+}$, giving the critical $\lambda$ value
The RMP critical point then occurs at the intersection $E_{-} = E_{+}$, giving the critical $\lambda$ value
\begin{equation}
\lc = 1 - \frac{\epsilon}{U}.
\end{equation}
@ -1410,7 +1411,7 @@ represents the reference double excitation for $\lambda > 0.5.$
% SHARPNESS AND QPT
The ``sharpness'' of the avoided crossing is controlled by the correlation strength $U/t$.
For small $U/t$, the HF potentials will be weak and the electrons will delocalise over the two sites,
both in the UHF reference and as $\lambda$ increases.
both in the UHF reference and as $\lambda$ increases towards the exact solution.
This delocalisation dampens the electron swapping process and leads to a ``shallow'' avoided crossing
that corresponds to EPs with non-zero imaginary components (solid lines in Fig.~\ref{subfig:ump_cp}).
As $U/t$ becomes larger, the HF potentials become stronger and the on-site repulsion dominates the hopping